ChemSpider 2D Image | N-Octyl-2-pyrazinecarboxamide | C13H21N3O

N-Octyl-2-pyrazinecarboxamide

  • Molecular FormulaC13H21N3O
  • Average mass235.325 Da
  • Monoisotopic mass235.168457 Da
  • ChemSpider ID1381692

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Pyrazinecarboxamide, N-octyl- [ACD/Index Name]
N-Octyl-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-Octyl-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-Octyl-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
445288-81-3 [RN]
AC1LX6RC
AGN-PC-0K8T20
CHEMBL1405539
MolPort-001-673-410
N-octylpyrazin-2-ylcarboxamide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359581 [DBID]
MLS000706068 [DBID]
SMR000227347 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 418.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.0±23.2 °C
    Index of Refraction: 1.503
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.67
    ACD/KOC (pH 5.5): 1486.59
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.68
    ACD/KOC (pH 7.4): 1486.66
    Polar Surface Area: 55 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 231.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 9.28E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.36
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1817.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9541
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9232  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.5010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00124 Pa (9.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0805 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8012 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589
      Log Koc:  2.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.899 (BCF = 79.18)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.702E+007  hours   (1.959E+006 days)
    Half-Life from Model Lake :  5.13E+008  hours   (2.137E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00037         13.7         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.556           3.24e+003    0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


    Advertisement